Data and Structure Validation

Project description:

Nuclear magnetic resonance is one of major experimental methods used for structural studies of biologically interesting molecules such as nucleic acids or proteins. However, the structural information contained in NMR data is only indirect and must be converted into real structural parameters. E.g., 3J-couplings and NOEs carry the information about torsion angles which can be obtained by solving the Karplus equation. Program MULDER was written to assist checking experimental data and their conversion to torsion angles. The program also facilitates analysis of sugar conformational dynamics. Another class of structural data are interactions measurable at anisotropic conditions, e.g. residual dipolar couplings, anisotropic contributions to chemical shift, pseudocontact shifts, etc. Some of these interactions are very small and difficult to measure. A methodology was developed to test internal consistency of data. The test is important for discarding erroneous values which can be easily overlooked during molecular dynamics structure calculations.

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